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Volumn 122, Issue 6, 2000, Pages 1154-1160

Thiazole and thiophene analogues of donor-acceptor stilbenes: Molecular hyperpolarizabilities and structure-property relationships

Author keywords

[No Author keywords available]

Indexed keywords

STILBENE DERIVATIVE; THIAZOLE; THIAZOLE DERIVATIVE; THIOPHENE DERIVATIVE;

EID: 0034673355     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9930364     Document Type: Article
Times cited : (349)

References (62)
  • 48
    • 0003845932 scopus 로고    scopus 로고
    • Quantum Chemistry Program Exchange (QCPE #455), Department of Chemistry, Indiana University: Bloomington, IN.
    • MOPAC version 6.0, Quantum Chemistry Program Exchange (QCPE #455), Department of Chemistry, Indiana University: Bloomington, IN.
    • MOPAC Version 6.0
  • 49
    • 0343250171 scopus 로고    scopus 로고
    • Frequency-dependent hyperpolarizabilities were computed from the AM1 geometries using the ZINDO sum-over-states program (1907 nm, summed over the lowest 45 excited states using single pair excitations from the highest 12 occupied orbitais into the lowest 12 unoccupied orbitals.) (ZINDO, version 96.0/4.0.0, Biosym/MSI: San Diego CA, 1996).
    • Frequency-dependent hyperpolarizabilities were computed from the AM1 geometries using the ZINDO sum-over-states program (1907 nm, summed over the lowest 45 excited states using single pair excitations from the highest 12 occupied orbitais into the lowest 12 unoccupied orbitals.) (ZINDO, version 96.0/4.0.0, Biosym/MSI: San Diego CA, 1996).
  • 50
    • 0342380672 scopus 로고    scopus 로고
    • 53-55 are shown below. The dipole moment of thiazole displays approximately equal components parallel and perpendicular to the direction of 2,5-disubstitution. The terms "matched" and "mismatched" are not intended to suggested that the dipole of the thiazole moiety is perfectly coincident with the overall molecular dipole. (matrix presented)
    • 53-55 are shown below. The dipole moment of thiazole displays approximately equal components parallel and perpendicular to the direction of 2,5-disubstitution. The terms "matched" and "mismatched" are not intended to suggested that the dipole of the thiazole moiety is perfectly coincident with the overall molecular dipole. (matrix presented)
  • 57
    • 0342815664 scopus 로고    scopus 로고
    • Note that the molecular structure for compound If-the molecule studied by Dirk et al. - is incorrectly depicted in the paper by Varanasi et al. The thiazole ring should have the opposite regiochemical orientation
    • Note that the molecular structure for compound If-the molecule studied by Dirk et al. - is incorrectly depicted in the paper by Varanasi et al. The thiazole ring should have the opposite regiochemical orientation.
  • 58
    • 0342815665 scopus 로고    scopus 로고
    • We used the same methods as Albert et al. to compute the π-electron density at C2 and C5 for the heteroaromatics described in Table 1
    • We used the same methods as Albert et al. to compute the π-electron density at C2 and C5 for the heteroaromatics described in Table 1.
  • 62
    • 0342815663 scopus 로고    scopus 로고
    • In generating the "planar" structures from the optimized structures, the position of the diethylamine moiety with respect to the adjacent aromatic ring was not altered. The dihedral angles not associated with the amine are 180° ± 1°
    • In generating the "planar" structures from the optimized structures, the position of the diethylamine moiety with respect to the adjacent aromatic ring was not altered. The dihedral angles not associated with the amine are 180° ± 1°.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.